› 5mo8

X-ray diffraction
1.82Å resolution

Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound

Released:
DOI: 10.2210/pdb5mo8/pdb
PDB entry 5mo8 coloured by chain, front view.
PDB entry 5mo8 coloured by chain, side view.
PDB entry 5mo8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
De Fusco C, Brear P, Iegre J, Georgiou KH, Sore HF, Hyvönen M, Spring DR
Bioorg Med Chem 25 3471-3482 (2017)
PMID: 28495381

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-159383 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Casein kinase II subunit alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 352 amino acids
Theoretical weight: 41.47 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P68400 (Residues: 2-329; Coverage: 84%)
Gene names: CK2A1, CSNK2A1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand ACT 3 x ACT
Ligand C98 2 x C98
Ligand PO4 2 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: C2221
Unit cell:
a: 64.596Å b: 67.495Å c: 334.921Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.205 0.205 0.219
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery.
de Souza Neto et al. (2020)
3 more

3 mentions without citation

A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
De Fusco et al. (2017)
2 more